REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1nay_1_B DATA FIRST_RESID 207 DATA SEQUENCE PPGPPGPPGP PGPPGPPGPP GPPGPPGSGY IPEAPRDGQA YVRKDGEWVL DATA SEQUENCE LSTFL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 207 P HA 0.000 nan 4.420 nan 0.000 0.216 207 P C 0.000 177.300 177.300 0.000 0.000 1.155 207 P CA 0.000 63.100 63.100 0.000 0.000 0.800 207 P CB 0.000 31.700 31.700 0.000 0.000 0.726 208 P HA 0.424 nan 4.420 nan 0.000 0.265 208 P C 0.580 177.880 177.300 0.000 0.000 1.187 208 P CA 0.300 63.400 63.100 0.000 0.000 0.766 208 P CB 0.205 31.905 31.700 0.000 0.000 0.820 209 G N 2.542 111.342 108.800 0.000 0.000 2.588 209 G HA2 0.409 4.369 3.960 0.000 0.000 0.278 209 G HA3 0.409 4.369 3.960 0.000 0.000 0.278 209 G C -2.217 172.683 174.900 0.000 0.000 1.307 209 G CA -0.820 44.280 45.100 0.000 0.000 1.016 209 G HN 0.504 nan 8.290 nan 0.000 0.503 210 P HA 0.290 nan 4.420 nan 0.000 0.285 210 P C -2.190 175.110 177.300 0.000 0.000 1.259 210 P CA -0.982 62.118 63.100 0.000 0.000 0.794 210 P CB 0.791 32.491 31.700 0.000 0.000 0.940 211 P HA 0.025 nan 4.420 nan 0.000 0.267 211 P C 0.532 177.832 177.300 0.000 0.000 1.195 211 P CA 0.230 63.330 63.100 0.000 0.000 0.773 211 P CB 0.314 32.015 31.700 0.000 0.000 0.837 212 G N 2.236 111.037 108.800 0.000 0.000 2.599 212 G HA2 0.432 4.392 3.960 0.000 0.000 0.264 212 G HA3 0.432 4.392 3.960 0.000 0.000 0.264 212 G C -2.032 172.869 174.900 0.000 0.000 1.200 212 G CA -0.839 44.261 45.100 0.000 0.000 0.896 212 G HN 0.534 nan 8.290 nan 0.000 0.536 213 P HA 0.306 nan 4.420 nan 0.000 0.277 213 P C -2.026 175.274 177.300 0.000 0.000 1.240 213 P CA -0.936 62.164 63.100 0.000 0.000 0.798 213 P CB 0.484 32.184 31.700 0.000 0.000 0.979 214 P HA 0.049 nan 4.420 nan 0.000 0.271 214 P C 0.522 177.822 177.300 0.000 0.000 1.228 214 P CA 0.058 63.158 63.100 0.000 0.000 0.797 214 P CB 0.083 31.784 31.700 0.000 0.000 0.914 215 G N 0.676 109.476 108.800 0.000 0.000 2.616 215 G HA2 0.435 4.395 3.960 0.000 0.000 0.268 215 G HA3 0.435 4.395 3.960 0.000 0.000 0.268 215 G C -1.948 172.952 174.900 0.000 0.000 1.213 215 G CA -0.838 44.262 45.100 0.000 0.000 0.926 215 G HN 0.553 nan 8.290 nan 0.000 0.523 216 P HA 0.292 nan 4.420 nan 0.000 0.273 216 P C -2.434 174.866 177.300 0.000 0.000 1.250 216 P CA -0.841 62.259 63.100 0.000 0.000 0.793 216 P CB -0.355 31.345 31.700 0.000 0.000 1.011 217 P HA 0.104 nan 4.420 nan 0.000 0.267 217 P C 0.622 177.922 177.300 0.000 0.000 1.195 217 P CA 0.243 63.343 63.100 0.000 0.000 0.773 217 P CB -0.060 31.640 31.700 0.000 0.000 0.837 218 G N 2.048 110.848 108.800 0.000 0.000 2.611 218 G HA2 0.408 4.368 3.960 0.000 0.000 0.273 218 G HA3 0.408 4.368 3.960 0.000 0.000 0.273 218 G C -2.196 172.704 174.900 0.000 0.000 1.305 218 G CA -0.726 44.374 45.100 0.000 0.000 1.010 218 G HN 0.473 nan 8.290 nan 0.000 0.509 219 P HA 0.370 nan 4.420 nan 0.000 0.288 219 P C -2.495 174.805 177.300 0.000 0.000 1.267 219 P CA -1.105 61.995 63.100 0.000 0.000 0.815 219 P CB 0.750 32.450 31.700 0.000 0.000 0.989 220 P HA 0.123 nan 4.420 nan 0.000 0.268 220 P C 0.596 177.896 177.300 0.000 0.000 1.189 220 P CA 0.297 63.397 63.100 0.000 0.000 0.771 220 P CB 0.078 31.778 31.700 0.000 0.000 0.822 221 G N 1.631 110.432 108.800 0.000 0.000 2.557 221 G HA2 0.510 4.470 3.960 0.000 0.000 0.292 221 G HA3 0.510 4.470 3.960 0.000 0.000 0.292 221 G C -2.298 172.602 174.900 0.001 0.000 1.237 221 G CA -0.992 44.108 45.100 0.000 0.000 0.978 221 G HN 0.369 nan 8.290 nan 0.000 0.498 222 P HA 0.281 nan 4.420 nan 0.000 0.271 222 P C -2.245 175.055 177.300 0.001 0.000 1.233 222 P CA -0.577 62.523 63.100 0.001 0.000 0.789 222 P CB -0.082 31.619 31.700 0.001 0.000 0.951 223 P HA 0.259 nan 4.420 nan 0.000 0.277 223 P C 0.167 177.467 177.300 0.001 0.000 1.240 223 P CA -0.328 62.772 63.100 0.001 0.000 0.798 223 P CB 0.476 32.176 31.700 0.001 0.000 0.979 224 G N 2.210 111.010 108.800 0.001 0.000 2.690 224 G HA2 0.223 4.183 3.960 0.000 0.000 0.239 224 G HA3 0.223 4.183 3.960 0.000 0.000 0.239 224 G C -2.057 172.843 174.900 0.001 0.000 1.233 224 G CA -0.542 44.558 45.100 0.001 0.000 0.847 224 G HN 0.359 nan 8.290 nan 0.000 0.588 225 P HA 0.181 nan 4.420 nan 0.000 0.273 225 P C -1.944 175.357 177.300 0.001 0.000 1.258 225 P CA -0.695 62.405 63.100 0.001 0.000 0.802 225 P CB -0.157 31.543 31.700 0.001 0.000 1.040 226 P HA 0.140 nan 4.420 nan 0.000 0.275 226 P C 0.200 177.501 177.300 0.002 0.000 1.227 226 P CA -0.128 62.972 63.100 0.002 0.000 0.781 226 P CB 0.530 32.231 31.700 0.002 0.000 0.906 227 G N 3.445 112.246 108.800 0.002 0.000 2.750 227 G HA2 0.239 4.199 3.960 0.000 0.000 0.250 227 G HA3 0.239 4.199 3.960 0.000 0.000 0.250 227 G C -1.920 172.981 174.900 0.002 0.000 1.230 227 G CA -0.730 44.371 45.100 0.002 0.000 0.883 227 G HN 0.517 nan 8.290 nan 0.000 0.573 228 P HA 0.286 nan 4.420 nan 0.000 0.275 228 P C -2.537 174.765 177.300 0.003 0.000 1.227 228 P CA -0.993 62.108 63.100 0.002 0.000 0.781 228 P CB 0.413 32.114 31.700 0.002 0.000 0.906 229 P HA 0.189 nan 4.420 nan 0.000 0.267 229 P C 0.713 178.015 177.300 0.004 0.000 1.209 229 P CA 0.199 63.301 63.100 0.004 0.000 0.763 229 P CB 0.176 31.879 31.700 0.004 0.000 0.816 230 G N 3.949 112.752 108.800 0.005 0.000 2.716 230 G HA2 0.335 4.295 3.960 0.000 0.000 0.251 230 G HA3 0.335 4.295 3.960 0.000 0.000 0.251 230 G C -2.073 172.830 174.900 0.006 0.000 1.224 230 G CA -0.704 44.399 45.100 0.005 0.000 0.891 230 G HN 0.347 nan 8.290 nan 0.000 0.561 231 P HA 0.315 nan 4.420 nan 0.000 0.277 231 P C -1.606 175.699 177.300 0.009 0.000 1.271 231 P CA -0.937 62.167 63.100 0.006 0.000 0.795 231 P CB 0.054 31.757 31.700 0.004 0.000 1.101 232 P HA 0.205 nan 4.420 nan 0.000 0.293 232 P C -0.037 177.275 177.300 0.020 0.000 1.298 232 P CA -0.289 62.821 63.100 0.016 0.000 0.757 232 P CB 0.087 31.798 31.700 0.018 0.000 1.262 233 G N -1.061 107.757 108.800 0.029 0.000 2.562 233 G HA2 0.477 4.437 3.960 0.000 0.000 0.275 233 G HA3 0.477 4.437 3.960 0.000 0.000 0.275 233 G C -0.598 174.326 174.900 0.040 0.000 1.196 233 G CA -0.191 44.933 45.100 0.040 0.000 0.908 233 G HN 0.686 nan 8.290 nan 0.000 0.524 234 S N -1.994 113.732 115.700 0.043 0.000 2.615 234 S HA 0.671 5.141 4.470 0.000 0.000 0.269 234 S C 0.469 175.053 174.600 -0.025 0.000 1.161 234 S CA 0.629 58.836 58.200 0.012 0.000 0.817 234 S CB 1.149 64.337 63.200 -0.019 0.000 1.131 234 S HN 2.338 nan 8.310 nan 0.000 0.467 235 G N 0.243 108.966 108.800 -0.128 0.000 2.481 235 G HA2 -0.084 3.876 3.960 0.000 0.000 0.200 235 G HA3 -0.084 3.876 3.960 0.000 0.000 0.200 235 G C -0.566 173.949 174.900 -0.642 0.000 1.012 235 G CA 0.148 45.016 45.100 -0.386 0.000 0.676 235 G HN 0.804 nan 8.290 nan 0.000 0.488 236 Y N 0.686 120.978 120.300 -0.014 0.000 2.630 236 Y HA 0.748 5.298 4.550 0.000 0.000 0.337 236 Y C 0.533 176.430 175.900 -0.006 0.000 1.051 236 Y CA -1.489 56.607 58.100 -0.006 0.000 1.121 236 Y CB 1.061 39.526 38.460 0.010 0.000 1.299 236 Y HN -0.025 nan 8.280 nan 0.000 0.498 237 I N 4.542 125.217 120.570 0.175 0.000 2.379 237 I HA 0.172 4.342 4.170 0.000 0.000 0.290 237 I C -1.985 174.261 176.117 0.215 0.000 1.063 237 I CA -1.957 59.421 61.300 0.130 0.000 1.351 237 I CB -0.216 37.869 38.000 0.141 0.000 1.410 237 I HN 0.452 nan 8.210 nan 0.000 0.505 238 P HA 0.317 nan 4.420 nan 0.000 0.283 238 P C -0.281 177.239 177.300 0.368 0.000 1.271 238 P CA -0.564 62.675 63.100 0.231 0.000 0.841 238 P CB 1.301 33.102 31.700 0.168 0.000 1.122 239 E N 0.748 121.055 120.200 0.178 0.000 2.485 239 E HA 0.257 4.607 4.350 0.000 0.000 0.266 239 E C -0.554 175.978 176.600 -0.113 0.000 1.137 239 E CA 0.111 56.526 56.400 0.025 0.000 1.010 239 E CB 0.035 29.709 29.700 -0.045 0.000 0.986 239 E HN 0.562 nan 8.360 nan 0.000 0.460 240 A N 3.348 125.793 122.820 -0.625 0.000 2.299 240 A HA 0.643 4.963 4.320 0.000 0.000 0.332 240 A C -2.393 174.790 177.584 -0.669 0.000 1.131 240 A CA -1.744 49.639 52.037 -1.090 0.000 0.844 240 A CB 0.516 18.302 19.000 -2.023 0.000 1.251 240 A HN 0.633 nan 8.150 nan 0.000 0.486 241 P HA 0.065 nan 4.420 nan 0.000 0.263 241 P C -0.701 176.412 177.300 -0.312 0.000 1.175 241 P CA 0.517 63.346 63.100 -0.452 0.000 0.761 241 P CB 0.263 31.685 31.700 -0.463 0.000 0.794 242 R N 2.989 123.396 120.500 -0.154 0.000 2.471 242 R HA 0.159 4.499 4.340 0.000 0.000 0.292 242 R C -0.417 175.869 176.300 -0.023 0.000 1.192 242 R CA -0.095 55.955 56.100 -0.085 0.000 1.257 242 R CB 0.129 30.383 30.300 -0.077 0.000 1.130 242 R HN 0.516 nan 8.270 nan 0.000 0.558 243 D N 0.074 120.492 120.400 0.030 0.000 2.594 243 D HA 0.126 4.766 4.640 0.000 0.000 0.256 243 D C 0.978 177.306 176.300 0.047 0.000 1.393 243 D CA -0.050 53.977 54.000 0.046 0.000 0.797 243 D CB 0.922 41.766 40.800 0.073 0.000 1.110 243 D HN 0.455 nan 8.370 nan 0.000 0.495 244 G N 0.030 108.854 108.800 0.039 0.000 2.159 244 G HA2 -0.271 3.689 3.960 0.000 0.000 0.256 244 G HA3 -0.271 3.689 3.960 0.000 0.000 0.256 244 G C -0.022 174.889 174.900 0.019 0.000 0.977 244 G CA -0.053 45.060 45.100 0.021 0.000 0.652 244 G HN 0.350 nan 8.290 nan 0.000 0.531 245 Q N -0.228 119.605 119.800 0.054 0.000 2.301 245 Q HA 0.731 5.071 4.340 0.000 0.000 0.267 245 Q C 0.143 176.123 176.000 -0.033 0.000 1.035 245 Q CA 0.034 55.820 55.803 -0.029 0.000 0.856 245 Q CB 2.085 30.769 28.738 -0.089 0.000 1.337 245 Q HN 0.762 nan 8.270 nan 0.000 0.450 246 A N 1.829 124.550 122.820 -0.164 0.000 2.306 246 A HA 0.675 4.995 4.320 0.000 0.000 0.314 246 A C -1.345 176.083 177.584 -0.260 0.000 1.164 246 A CA -0.215 51.768 52.037 -0.091 0.000 0.822 246 A CB 0.423 19.397 19.000 -0.044 0.000 1.130 246 A HN 0.591 nan 8.150 nan 0.000 0.496 247 Y N -0.012 120.298 120.300 0.018 0.000 2.545 247 Y HA 0.534 5.084 4.550 0.000 0.000 0.348 247 Y C 0.265 176.363 175.900 0.330 0.000 1.002 247 Y CA -0.726 57.464 58.100 0.149 0.000 1.039 247 Y CB 2.389 40.883 38.460 0.057 0.000 1.271 247 Y HN 0.726 nan 8.280 nan 0.000 0.467 248 V N -0.317 119.957 119.914 0.601 0.000 3.046 248 V HA 0.762 4.882 4.120 0.000 0.000 0.316 248 V C -0.889 175.461 176.094 0.427 0.000 1.104 248 V CA -1.319 61.272 62.300 0.485 0.000 1.006 248 V CB 1.968 33.948 31.823 0.261 0.000 1.058 248 V HN 0.677 nan 8.190 nan 0.000 0.440 249 R N 2.235 122.787 120.500 0.086 0.000 2.202 249 R HA 0.625 4.965 4.340 0.000 0.000 0.334 249 R C -0.572 175.643 176.300 -0.142 0.000 1.036 249 R CA -0.123 55.805 56.100 -0.286 0.000 0.878 249 R CB 0.500 30.502 30.300 -0.497 0.000 1.067 249 R HN 0.997 nan 8.270 nan 0.000 0.457 250 K N 2.838 123.174 120.400 -0.108 0.000 2.501 250 K HA 0.238 4.558 4.320 0.000 0.000 0.252 250 K C -1.062 175.506 176.600 -0.052 0.000 0.934 250 K CA -0.508 55.750 56.287 -0.049 0.000 0.797 250 K CB 1.179 33.713 32.500 0.057 0.000 1.270 250 K HN 0.602 nan 8.250 nan 0.000 0.431 251 D N 2.931 123.299 120.400 -0.054 0.000 2.811 251 D HA -0.192 4.448 4.640 0.000 0.000 0.231 251 D C 0.496 176.752 176.300 -0.073 0.000 1.157 251 D CA 1.943 55.915 54.000 -0.046 0.000 0.716 251 D CB -1.179 39.616 40.800 -0.007 0.000 1.077 251 D HN 1.120 nan 8.370 nan 0.000 0.428 252 G N 0.100 108.825 108.800 -0.126 0.000 2.198 252 G HA2 -0.282 3.678 3.960 0.000 0.000 0.260 252 G HA3 -0.282 3.678 3.960 0.000 0.000 0.260 252 G C 0.065 174.862 174.900 -0.172 0.000 1.025 252 G CA 1.044 46.052 45.100 -0.154 0.000 0.769 252 G HN 0.746 nan 8.290 nan 0.000 0.507 253 E N -2.111 117.969 120.200 -0.199 0.000 2.445 253 E HA 0.553 4.903 4.350 0.000 0.000 0.279 253 E C -1.155 175.338 176.600 -0.179 0.000 1.018 253 E CA -1.628 54.678 56.400 -0.157 0.000 0.816 253 E CB 0.865 30.561 29.700 -0.007 0.000 1.356 253 E HN 0.199 nan 8.360 nan 0.000 0.462 254 W N 1.382 122.723 121.300 0.069 0.000 2.311 254 W HA 0.469 5.129 4.660 0.000 0.000 0.317 254 W C -0.743 175.946 176.519 0.283 0.000 1.065 254 W CA -0.608 56.818 57.345 0.135 0.000 1.364 254 W CB 1.498 30.942 29.460 -0.026 0.000 1.233 254 W HN 0.163 nan 8.180 nan 0.000 0.409 255 V N 5.175 125.420 119.914 0.552 0.000 2.547 255 V HA 0.284 4.404 4.120 0.000 0.000 0.299 255 V C 0.380 176.684 176.094 0.350 0.000 1.040 255 V CA -1.257 61.293 62.300 0.416 0.000 0.913 255 V CB 1.492 33.513 31.823 0.329 0.000 0.992 255 V HN 0.300 nan 8.190 nan 0.000 0.449 256 L N 4.309 125.570 121.223 0.064 0.000 2.584 256 L HA -0.035 4.305 4.340 0.000 0.000 0.272 256 L C 1.486 178.287 176.870 -0.114 0.000 1.195 256 L CA -0.014 54.656 54.840 -0.284 0.000 0.920 256 L CB 0.227 42.110 42.059 -0.295 0.000 1.173 256 L HN 0.675 nan 8.230 nan 0.000 0.489 257 L N 3.620 124.808 121.223 -0.058 0.000 2.021 257 L HA -0.283 4.057 4.340 0.000 0.000 0.215 257 L C 2.631 179.527 176.870 0.044 0.000 1.074 257 L CA 2.358 57.268 54.840 0.117 0.000 0.760 257 L CB -0.648 41.449 42.059 0.064 0.000 0.889 257 L HN 0.898 nan 8.230 nan 0.000 0.433 258 S N -2.108 113.544 115.700 -0.079 0.000 2.400 258 S HA -0.312 4.158 4.470 0.000 0.000 0.234 258 S C 1.879 176.391 174.600 -0.147 0.000 1.049 258 S CA 1.914 60.060 58.200 -0.091 0.000 1.039 258 S CB -1.728 61.404 63.200 -0.114 0.000 0.856 258 S HN 0.637 nan 8.310 nan 0.000 0.465 259 T N 1.489 115.864 114.554 -0.297 0.000 2.721 259 T HA -0.085 4.265 4.350 0.000 0.000 0.268 259 T C 0.965 175.323 174.700 -0.571 0.000 1.038 259 T CA 1.810 63.589 62.100 -0.535 0.000 1.145 259 T CB -0.539 67.768 68.868 -0.934 0.000 0.858 259 T HN 0.623 nan 8.240 nan 0.000 0.459 260 F N 0.062 120.007 119.950 -0.007 0.000 2.695 260 F HA 0.430 4.957 4.527 0.000 0.000 0.303 260 F C 0.936 176.734 175.800 -0.004 0.000 1.091 260 F CA -0.566 57.433 58.000 -0.002 0.000 1.300 260 F CB -0.406 38.597 39.000 0.006 0.000 1.071 260 F HN 0.052 nan 8.300 nan 0.000 0.578 261 L N 0.000 121.284 121.223 0.102 0.000 2.949 261 L HA 0.000 4.340 4.340 0.000 0.000 0.249 261 L CA 0.000 54.879 54.840 0.065 0.000 0.813 261 L CB 0.000 42.079 42.059 0.034 0.000 0.961 261 L HN 0.000 nan 8.230 nan 0.000 0.502